Vibrational Frequencies calculated at B1B95/aug-cc-pVTZ
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A' |
3284 |
3148 |
1.12 |
123.04 |
0.19 |
0.33 |
2 |
A' |
3243 |
3108 |
0.03 |
115.97 |
0.24 |
0.39 |
3 |
A' |
3237 |
3102 |
3.77 |
91.91 |
0.51 |
0.67 |
4 |
A' |
1549 |
1485 |
27.15 |
3.77 |
0.04 |
0.08 |
5 |
A' |
1455 |
1394 |
22.58 |
40.75 |
0.17 |
0.29 |
6 |
A' |
1374 |
1317 |
3.16 |
2.79 |
0.72 |
0.83 |
7 |
A' |
1267 |
1214 |
11.76 |
3.03 |
0.18 |
0.31 |
8 |
A' |
1165 |
1117 |
5.92 |
5.53 |
0.41 |
0.58 |
9 |
A' |
1076 |
1031 |
5.63 |
14.81 |
0.13 |
0.24 |
10 |
A' |
896 |
859 |
4.43 |
7.03 |
0.06 |
0.11 |
11 |
A' |
885 |
849 |
48.52 |
14.08 |
0.07 |
0.13 |
12 |
A' |
777 |
745 |
0.41 |
2.88 |
0.73 |
0.85 |
13 |
A' |
624 |
598 |
0.41 |
7.90 |
0.23 |
0.38 |
14 |
A" |
930 |
891 |
0.59 |
0.32 |
0.75 |
0.86 |
15 |
A" |
826 |
792 |
43.85 |
0.03 |
0.75 |
0.86 |
16 |
A" |
745 |
714 |
23.85 |
0.10 |
0.75 |
0.86 |
17 |
A" |
625 |
599 |
15.70 |
0.23 |
0.75 |
0.86 |
18 |
A" |
480 |
460 |
0.01 |
0.45 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 12217.6 cm
-1
Scaled (by 0.9585) Zero Point Vibrational Energy (zpe) 11710.6 cm
-1
See section
III.C.1 List or set vibrational scaling factors
to change the scale factors used here.
See section
III.C.2
Calculate a vibrational scaling factor for a given set of molecules
to determine the least squares best scaling factor.
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/aug-cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
0.111 |
|
|
|
2 |
C |
-0.468 |
|
|
|
3 |
C |
-0.425 |
|
|
|
4 |
N |
-0.304 |
|
|
|
5 |
C |
-0.531 |
|
|
|
6 |
H |
0.557 |
|
|
|
7 |
H |
0.499 |
|
|
|
8 |
H |
0.561 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.007 |
1.243 |
0.000 |
1.599 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-30.986 |
-3.365 |
0.000 |
y |
-3.365 |
-37.565 |
0.000 |
z |
0.000 |
0.000 |
-38.018 |
|
Traceless |
| x | y | z |
x |
6.805 |
-3.365 |
0.000 |
y |
-3.365 |
-3.063 |
0.000 |
z |
0.000 |
0.000 |
-3.742 |
|
Polar |
3z2-r2 | -7.485 |
x2-y2 | 6.579 |
xy | -3.365 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
9.591 |
-0.056 |
0.000 |
y |
-0.056 |
10.280 |
0.000 |
z |
0.000 |
0.000 |
5.841 |
<r2> (average value of r
2) Å
2
<r2> |
104.833 |
(<r2>)1/2 |
10.239 |